13 citations · 33 across the 7 of their papers we have counts for
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q-bio.BM2025
FLOWR.root: A flow matching based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction
Julian Cremer, Tuan Le, Mohammad M. Ghahremanpour +3
We present FLOWR.root, an SE(3)-equivariant flow-matching model for pocket-aware 3D ligand generation with joint potency and binding affinity prediction and confidence estimation.…
q-bio.BM2024
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling
Julian Cremer, Tuan Le, Frank Noé +2
The generation of ligands that both are tailored to a given protein pocket and exhibit a range of desired chemical properties is a major challenge in structure-based drug design. H…